Ideal Strength of Doped Graphene

While the mechanical distortions change the electronic properties of graphene significantly, the effects of electronic manipulation on its mechanical properties have not been known. Using first-principles calculation methods, we show that, when graphene expands isotropically under equibiaxial strain, both the electron and hole doping can maintain or improve its ideal strength slightly and enhance the critical breaking strain dramatically. Contrary to the isotropic expansions, the electron doping decreases the ideal strength as well as critical strain of uniaxially strained graphene while the hole doping increases the both. Distinct failure mechanisms depending on type of strains are shown to be origins of the different doping induced mechanical stabilities. Our findings may resolve a contradiction between recent experimental and theoretical results on the strength of graphene.Comment: published version; two more references are adde

Moir\'{e} phonons in the twisted bilayer graphene

We study the in-plane acoustic phonons in twisted bilayer graphenes using the effective continuum approach. We calculate the phonon modes by solving the continuum equation of motion for infinitesimal vibration around the static relaxed state with triangular domain structure. We find that the moir\'{e} interlayer potential only affects the in-plane asymmetric modes, where the original linear dispersion is broken down into miniphonon bands separated by gaps, while the in-plane symmetric modes with their linear dispersion are hardly affected. The phonon wave functions of asymmetric modes are regarded as collective vibrations of the domain-wall network, and the low-energy phonon band structure can be qualitatively described by an effective moir\'{e}-scale lattice model.Comment: 10 pages, 7 figure

A new family of two-dimensional crystals: open-framework T3_{3}X (T=C, Si, Ge, Sn; X=O, S, Se, Te) compounds with tetrahedral bonding

To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable two-dimensional crystals with an open-channel tetrahedral bonding network, rendering a potential for electronic and energy applications. The proposed structural prototype with a space group of Cmme hosts at least thirteen different freestanding T$_{3}$X compounds with group IV (T=C, Si, Ge, Sn) and VI (X=O, S, Se, Te) elements. Moreover, the proposed materials display diverse electronic properties ranging from direct band gap semiconductor to topological insulator at their pristine forms, which are further tunable by mechanical strain

Quasiparticle energy bands and Fermi surfaces of monolayer NbSe2_2

A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape when comparing those using conventional mean-field calculation methods. Owing to a broken inversion symmetry in the trigonal prismatic single layer structure, the spin-orbit interaction is included and its impact on the Fermi surface and quasiparticle energy bands are discussed. We also calculate the doping dependent static susceptibilities from the band structures obtained by the mean-field calculation as well as $GW$ calculation with and without spin-orbit interactions. A complete tight-binding model is constructed within the three-band third nearest neighbour hoppings and is shown to reproduce our $GW$ quasiparticle energy bands and Fermi surface very well. Considering variations of the Fermi surface shapes depending on self-energy corrections and spin-orbit interactions, we discuss the formations of charge density wave (CDW) with different dielectric environments and their implications on recent controversial experimental results on CDW transition temperatures.Comment: 13 pages, 14 figure

Scattering Theory Approach to Inelastic Transport in Nanoscale Systems

We present a scattering-state description for the non-equilibrium multichannel charge transport in the presence of electron-vibration couplings. It is based on an expansion of scattering orders of eigenchannel states. Examining charge transitions between scattering states, we clarifies competing inelastic and elastic scattering processes, and compare with the interpretation based on the non-equilibrium Green's functions formalism. We also derive a general expression for conductance variations in single-channel systems. It provides a comprehensive picture for the variation including the well-known result, the 0.5 rule, from the aspect of interplay between elastic and inelastic scattering processes.Comment: 8 pages, 5 figure

Poisson's Ratio of Layered Two-dimensional Crystals

We present first-principles calculations of elastic properties of multilayered two-dimensional crystals such as graphene, h-BN and 2H-MoS2 which shows that their Poisson's ratios along out-of-plane direction are negative, near zero and positive, respectively, spanning all possibilities for sign of the ratios. While the in-plane Poisson's ratios are all positive regardless of their disparate electronic and structural properties, the characteristic interlayer interactions as well as layer stacking structures are shown to determine the sign of their out-of-plane ratios. Thorough investigation of elastic properties as a function of the number of layers for each system is also provided, highlighting their intertwined nature between elastic and electronic properties.Comment: 11 pages, 3 figure

Atomically flat two-dimensional silicon crystals with versatile electronic properties

Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic $ab$ $initio$ materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology

Reentrant Quantum Spin Hall States in Charge Density Wave Phase of Doped Single-Layer Transition Metal Dichalcogenides

Using first-principles calculation methods, we reveal a series of phase transitions as a function of electron doping in single-layer 1T$'$-MoTe$_2$ and 1T$'$-WTe$_2$ exhibiting quantum spin Hall (QSH) edge states without doping. As increasing doping, we show that a phonon mediated superconducting phase first realizes and is followed by a charge density wave (CDW) phase with a nonsymmorphic lattice symmetry. The newly found CDW phase exhibits Dirac or Weyl energy bands with a spin-orbit coupling in case of a fractional band filling and re-enters into topological insulating phase with fully filled bands. The robust resurgence of QSH state coexisting with the CDW phase is shown to originate from band inversions induced by the nonsymmorphic lattice distortion through the strong electron-phonon interaction, thus suggesting a realization of various interfacial states between superconducting, density wave and topological states on a two-dimensional crystal only by doping.Comment: 14 pages, 12 figure

Optical absorption of twisted bilayer graphene with interlayer potential asymmetry

We investigate the band structure and the optical absorption spectrum of twisted bilayer graphenes with changing interlayer bias and Fermi energy simultaneously. We show that the interlayer bias lifts the degeneracy of the superlattice Dirac point, while the amount of the Dirac point shift is significantly suppressed in small rotation angles, and even becomes opposite to the applied bias. We calculate the optical absorption spectrum in various asymmetric potentials and Fermi energies, and associate the characteristic spectral features with the band structure. The spectroscopic features are highly sensitive to the interlayer bias and the Fermi energy, and widely tunable by the external field effect.Comment: 11 pages, 7 figure

Dynamic Jahn-Teller Mechanism of Superconductivity in MgB2_2

We propose a novel mechanism of superconductivity in MgB$_2$ based on the dynamic electronic structure of the $p\sigma$-orbitals coupled with $e_{2g}$ phonons. A nonconventional superconducting state is found to arise frome lectron-phonon interactions in the presence of additional pairing channels made available by the dynamic Jahn-Teller effects. A partially broken pseudo-spin symmetry in this Jahn-Teller system, together with two-phonon exchange pairing, naturally gives rise to two distinct gaps both of which are basically isotropic in the ($k_x$, $k_y$) space. Important experimental observations including high $T_c$ and the anomalous specific heat are explained using this theory